9-tert-butyl-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C15H23NO — CID 43155021

IUPAC9-tert-butyl-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cc2c(c(C(C)(C)C)c1)OCCCC2N
InChIInChI=1S/C15H23NO/c1-10-8-11-13(16)6-5-7-17-14(11)12(9-10)15(2,3)4/h8-9,13H,5-7,16H2,1-4H3
InChIKeyPYXFSTILPBELLQ-UHFFFAOYSA-N
MW233.35 g/mol
LogP3.46
Rot. Bonds

About 9-tert-butyl-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

9-tert-butyl-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43155021) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 9-tert-butyl-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-tert-butyl-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43155021
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name9-tert-butyl-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cc2c(c(C(C)(C)C)c1)OCCCC2N
InChIInChI=1S/C15H23NO/c1-10-8-11-13(16)6-5-7-17-14(11)12(9-10)15(2,3)4/h8-9,13H,5-7,16H2,1-4H3
InChIKeyPYXFSTILPBELLQ-UHFFFAOYSA-N
XLogP3.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-tert-butyl-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43155021) is 9-tert-butyl-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-tert-butyl-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-tert-butyl-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1cc2c(c(C(C)(C)C)c1)OCCCC2N.
What is the InChIKey of 9-tert-butyl-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is PYXFSTILPBELLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-10-8-11-13(16)6-5-7-17-14(11)12(9-10)15(2,3)4/h8-9,13H,5-7,16H2,1-4H3.
What are the key properties of 9-tert-butyl-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-tert-butyl-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 233.35 g/mol, XLogP of 3.46, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-7-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43155021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).